2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide

C14H16BrNO4S — CID 114363049

IUPAC2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)N(C)Cc2ccoc2)c1Br
InChIInChI=1S/C14H16BrNO4S/c1-10-5-12(8-17)6-13(14(10)15)21(18,19)16(2)7-11-3-4-20-9-11/h3-6,9,17H,7-8H2,1-2H3
InChIKeyGTUILYWRWHMSQC-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.66
Rot. Bonds5

About 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide

2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide (PubChem CID 114363049) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
PubChem CID114363049
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)N(C)Cc2ccoc2)c1Br
InChIInChI=1S/C14H16BrNO4S/c1-10-5-12(8-17)6-13(14(10)15)21(18,19)16(2)7-11-3-4-20-9-11/h3-6,9,17H,7-8H2,1-2H3
InChIKeyGTUILYWRWHMSQC-UHFFFAOYSA-N
XLogP2.66
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
CID 114625431
4-(aminomethyl)-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
CID 106996774
4-[furan-3-ylmethyl(methyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804879
N-(furan-3-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 47358994
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
5-amino-2,4-difluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
CID 61421440
3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 79177687
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
4-[furan-3-ylmethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61422202
2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 114363680
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114363269

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide (CID 114363049) is 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide is Cc1cc(CO)cc(S(=O)(=O)N(C)Cc2ccoc2)c1Br.
What is the InChIKey of 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide?
The InChIKey is GTUILYWRWHMSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-10-5-12(8-17)6-13(14(10)15)21(18,19)16(2)7-11-3-4-20-9-11/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide?
2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide has a molecular weight of 374.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 114363049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).